Re: [gmx-users] Decrease position restraints force constant on the fly

Hi Zheng, No, I'm not trying to do steered MD, but rather step by step release my protein backbone atoms from position restraints. Thanks, both of you! Best wishes, Dawid 2018-03-12 15:47 GMT+01:00 Zheng Ruan : > Hi Dawid, > > If I understand correctly, you may able to

Re: [gmx-users] Decrease position restraints force constant on the fly

Hi Dawid, If I understand correctly, you may able to control the restraint using plumed. Check the "Moving on a more complex path" in this tutorial ( https://plumed.github.io/doc-v2.3/user-doc/html/belfast-5.html). Ruan On Mon, Mar 12, 2018 at 10:38 AM, Justin Lemkul wrote: >

Re: [gmx-users] Decrease position restraints force constant on the fly

On 3/12/18 10:37 AM, Dawid das wrote: Dear Gromacs Users, Is possible to decrease force constant for position restraints as the MD simulation progresses? For instance I start with 1000 kJ/(mol *nm2) and after 20 ps I go to 800 kJ/(mol*nm2), then after 20 ps to 600 kJ/(mol*nm2), etc.? No,